3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C19H17F3N4O — CID 4045258

IUPAC3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)Oc1ccc(-n2nc(-c3ccncc3)c3c2NCCCC3)cc1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)27-15-6-4-14(5-7-15)26-18-16(3-1-2-10-24-18)17(25-26)13-8-11-23-12-9-13/h4-9,11-12,24H,1-3,10H2
InChIKeyHDOISUIFAOLODG-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.58
Rot. Bonds3

About 3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4045258) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4045258
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)Oc1ccc(-n2nc(-c3ccncc3)c3c2NCCCC3)cc1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)27-15-6-4-14(5-7-15)26-18-16(3-1-2-10-24-18)17(25-26)13-8-11-23-12-9-13/h4-9,11-12,24H,1-3,10H2
InChIKeyHDOISUIFAOLODG-UHFFFAOYSA-N
XLogP4.58
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-iodophenyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4563012
3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4280231
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5174718
3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3301033
3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4024510
3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5000247
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957
3-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3887589
1-methyl-3-pyridin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4687311
3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3933009
3-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5027690
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4270840

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4045258) is 3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)Oc1ccc(-n2nc(-c3ccncc3)c3c2NCCCC3)cc1.
What is the InChIKey of 3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is HDOISUIFAOLODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-19(21,22)27-15-6-4-14(5-7-15)26-18-16(3-1-2-10-24-18)17(25-26)13-8-11-23-12-9-13/h4-9,11-12,24H,1-3,10H2.
What are the key properties of 3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 374.37 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4045258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).